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dce39c7dd1
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Cleaning in determinants
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2014-11-28 23:01:29 +01:00 |
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4f630520d1
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Added sorting with 3 1st electrons
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2014-11-28 19:50:48 +01:00 |
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94cb029ba6
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Cleaning in determinants
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2014-11-28 09:48:56 +01:00 |
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19cf9deeb7
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N_det-1 in bit_tmp
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2014-11-13 10:58:23 +01:00 |
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82a285774c
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Bug in psi_det N_det psi_coef
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2014-10-28 17:16:51 +01:00 |
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523793d39f
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If external libs are missing (cryptokit), run 'make external_libs' in ocaml dir
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2014-10-27 22:08:45 +01:00 |
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adadc45efa
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Added lock on selection buffer
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2014-10-27 15:33:22 +01:00 |
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Thomas APPLENCOURT
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ed977defac
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Write good format for the ezfio mo_classif
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2014-10-22 09:59:50 +02:00 |
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Thomas APPLENCOURT
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410f564a04
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Remove one useless if in N_det
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2014-10-21 09:40:46 +02:00 |
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7f76f8e2c6
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Added Input_determinants.ml
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2014-10-20 12:19:12 +02:00 |
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fea8dfd891
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Updated save_for_qmcchem (mo_classif)
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2014-10-17 15:07:07 +02:00 |
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fd5f3dfcff
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Logfactorial for binom
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2014-10-16 23:13:38 +02:00 |
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f79d6dd622
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Optimized provides in if statements
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2014-10-15 15:19:34 +02:00 |
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8343697d6f
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Removed touch in copy_H_apply_buffer_to_wf
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2014-10-15 14:06:47 +02:00 |
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85709d2fd4
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Eigenstate of S^2 OK
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2014-10-15 10:08:00 +02:00 |
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5119450119
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Accelerated openmp selection
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2014-10-14 17:30:30 +02:00 |
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f18f96e76e
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Integrals AO not recalcaulated if not necessary
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2014-10-10 14:59:03 +02:00 |
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c1d8e6d29a
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Corrected bug when reading basis set
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2014-10-09 12:26:17 +02:00 |
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1f17af5306
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NEEDS IRPF90 1.4.1 -- Cleaned all PROVIDEs
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2014-10-08 23:24:55 +02:00 |
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0ee2a47d2e
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Improved qpackage command
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2014-10-08 23:06:47 +02:00 |
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692eba018d
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Options n_states_diag in ezfio corrected
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2014-10-08 13:14:51 +02:00 |
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Manu
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590cc9574b
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Working on S^2
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2014-10-07 16:23:19 +02:00 |
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Manu
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8718f5fd35
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minor changes
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2014-10-06 15:49:16 +02:00 |
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0a8ebcfbd3
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Test fock orb
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2014-10-04 09:28:35 +02:00 |
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9a439a25ac
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Added progress bar
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2014-10-02 01:06:13 +02:00 |
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3cc8fca451
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Fixed issue #12
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2014-09-29 20:36:48 +02:00 |
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Anthony Scemama
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3c0bdc9572
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Added truncate_wf
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2014-09-17 12:27:04 +02:00 |
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cf475aedf7
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Acceleration
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2014-09-06 00:51:55 +02:00 |
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b2e65031e6
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Acceleration : parallelism of PT2
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2014-09-05 23:55:03 +02:00 |
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Manu
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1229781220
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Bug in map_integrals.irp.d fixed
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2014-08-21 11:14:30 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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61771af83a
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Removed H_apply_threshold
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2014-07-29 12:11:26 +02:00 |
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590c5628e4
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setup_environment.sh bug solved
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2014-07-28 14:09:55 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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Manu
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a282c8d4ae
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Wall_0
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2014-07-16 14:03:05 +02:00 |
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Manu
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762fbd41cc
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parameters.irp.f
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2014-07-09 22:44:42 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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Manu
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964a245737
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add CIS full for starting with CIS wave function
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2014-07-09 00:41:08 +02:00 |
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Manu
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23351d6896
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do not read wf systematic
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2014-06-27 10:16:40 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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f3fc0fdb8a
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Natural orbitals implemented
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2014-06-20 18:35:26 +02:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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89a7e3a644
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DIIS on the way...
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2014-06-19 17:58:45 +02:00 |
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Manu
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09b43e57e0
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add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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Manu
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69c38b2b24
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-10 23:08:47 +02:00 |
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5818f4f255
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Bug corrected in saved wave function
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2014-06-09 00:34:36 +02:00 |
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0385ded0e4
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Restart does not work
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2014-06-08 00:22:43 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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Manu
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4896d1cc8a
|
Merge branch 'master' of github.com:LCPQ/quantum_package
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2014-06-06 16:22:59 +02:00 |
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Manu
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503cea9378
|
add threshold_convergence_SC2
|
2014-06-06 16:22:54 +02:00 |
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